CID 39596

Brn 5326844

Structural Information

Molecular Formula
C19H25N3O
SMILES
CC1C2=C(CC3N1CCN(C3)CCC(=O)C)C4=CC=CC=C4N2
InChI
InChI=1S/C19H25N3O/c1-13(23)7-8-21-9-10-22-14(2)19-17(11-15(22)12-21)16-5-3-4-6-18(16)20-19/h3-6,14-15,20H,7-12H2,1-2H3
InChIKey
WCLVVICBMDOVEM-UHFFFAOYSA-N
Compound name
4-(2-methyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-6-yl)butan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.19977 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.20705 177.7
[M+Na]+ 334.18899 184.6
[M-H]- 310.19249 177.7
[M+NH4]+ 329.23359 192.5
[M+K]+ 350.16293 177.8
[M+H-H2O]+ 294.19703 168.4
[M+HCOO]- 356.19797 188.3
[M+CH3COO]- 370.21362 186.1
[M+Na-2H]- 332.17444 178.7
[M]+ 311.19922 174.9
[M]- 311.20032 174.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.